Scopolin
precursor
Showing entry for Scopolin
Identification
- PhytoHub ID
- PHUB000247
- Name
- Scopolin
- Systematic Name
- Not Available
- Synonyms
- Murrayin
- CAS Number
- Not Available
- Average Mass
- 354.311
- Monoisotopic Mass
- 354.09508216
- Chemical Formula
- C16H18O9
- IUPAC Name
- 6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
- InChI Key
- SGTCGCCQZOUMJJ-YMILTQATSA-N
- InChI Identifier
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
- SMILES
COC1=CC2=C(OC(=O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Scopolin
Calculated Properties
- Solubility (ALOGPS)
- 5.61e+00 g/l
- LogS (ALOGPS)
- -1.80
- LogP (ALOGPS)
- -0.56
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 4
- Polar Surface Area
- 134.91000000000003
- Refractivity
- 82.1371
- Polarizability
- 33.776649541220166
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810923549436046
- pKa (strongest acidic)
- 12.200013122172644
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 16065
- PubChem
- 439514
- MetaboLights
- MTBLC16065
- PeakForestCompound
- 000220
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Coumarin glycosides
- Direct Parent Name
- Coumarin glycosides
- Alternative Parent Names
- ["1-benzopyrans", "Acetals", "Alkyl aryl ethers", "Anisoles", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Lactones", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- ["beta-D-glucoside", "coumarins", "monosaccharide derivative"]
- Substituent Names
- ["1-benzopyran", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin o-glycoside", "Coumarin-7-o-glycoside", "Ether", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Lactone", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.8101612399);(45.03403978,0.2853435837);(71.01330434,0.2805346671);(73.0289544,0.7367057031);(85.0289544,0.4896695119);(103.0395191,0.980117225);(105.0551691,0.2846902346);(133.0500838,0.5375001276);(145.0500838,0.6998166743);(161.0449984,0.3530776304);(163.0606485,2.918628247);(177.0187836,2.164116172);(177.0551691,2.198696616);(181.0864693,0.2990829302);(183.1021193,0.3104837971);(185.1177694,0.3104837971);(187.1334195,0.3104837971);(193.0500838,39.81634434);(197.0813839,0.4638587126);(199.097034,0.484697084);(201.112684,0.484697084);(221.0449984,0.2978658606);(263.0555631,0.3114521793);(293.0661278,0.8232176084);(295.0817778,1.164316033);(319.0817778,1.734572998);(319.0817778,0.4230087304);(323.0766924,0.8400760544);(325.0923425,0.4904360984);(337.0923425,16.05509772);(355.1029072,22.64076755) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.811852986);(45.03403978,0.7272436262);(47.04968984,0.2362400937);(55.01838972,0.3184603496);(73.0289544,0.4305306759);(103.0395191,0.2325999643);(137.0602545,0.5911155092);(145.0500838,3.120699764);(149.0602545,3.470786241);(153.0551691,0.553522252);(161.0449984,0.2881041524);(163.0395191,1.348641536);(163.0606485,3.43866077);(165.0551691,0.5749978852);(167.0708192,0.3953149723);(175.0395191,0.2369145065);(177.0187836,9.00665792);(177.0551691,1.280194292);(193.0500838,60.97100736);(201.112684,0.2225931303);(233.0449984,0.5047266722);(235.0606485,0.2862531558);(237.0762985,0.2317478412);(243.0504777,0.6119183749);(293.0661278,0.4124851973);(295.0817778,0.7159949943);(319.0817778,1.445577071);(323.0766924,0.2500171103);(325.0923425,0.6212325241);(337.0923425,3.648254435);(355.1029072,2.015654641) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,5.24659953);(45.03403978,1.285848617);(55.01838972,0.742380548);(57.03403978,0.7854422763);(59.01330434,0.6826243257);(71.01330434,1.063893868);(73.0289544,1.085556712);(87.00821896,2.185166281);(89.02386902,0.9448948065);(101.023869,1.081126269);(103.0395191,1.324484438);(137.0602545,3.091610155);(143.0344337,1.034214452);(145.0500838,2.526950289);(149.0602545,4.927920297);(151.0395191,0.7714563181);(153.0551691,2.245683952);(163.0395191,1.726109659);(165.0551691,0.7579458742);(175.0395191,5.451978411);(177.0187836,28.17456032);(177.0551691,4.479610217);(179.0708192,1.095038461);(183.1021193,0.674753834);(185.1177694,0.674753834);(187.1334195,0.674753834);(193.0500838,20.98368973);(199.097034,1.286242008);(201.112684,1.286242008);(295.0817778,1.077842691);(325.0923425,0.6306259834) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.7323114785);(43.01838972,0.758692023);(45.03403978,0.4500788929);(59.01330434,0.8152057923);(71.01330434,0.4972722763);(73.0289544,1.291165788);(85.0289544,0.6198695367);(89.02386902,2.331039878);(103.0395191,2.953013747);(119.0344337,0.580191854);(133.0500838,1.980137269);(147.0446045,2.308797478);(161.0449984,1.526968112);(175.0031336,2.474779389);(177.039913,0.5975393154);(191.0344337,23.32814222);(215.0344337,0.5030398844);(233.0449984,1.702575607);(249.039913,1.05204161);(263.0555631,0.7837104705);(283.0817778,0.436218996);(293.0661278,0.6840694481);(299.0766924,0.6631428994);(305.0661278,0.564819951);(307.0817778,0.5291284556);(309.0974279,4.537892347);(311.0766924,0.67910776);(321.0610424,0.5679762815);(323.0766924,1.677486714);(335.0766924,7.197408005);(353.0872571,35.17617652) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.6377567184);(43.01838972,2.751518808);(45.03403978,0.9490324352);(59.01330434,1.384980046);(71.01330434,0.646614273);(73.0289544,2.785295516);(101.023869,0.7523490188);(103.0395191,1.384013486);(131.0344337,0.7740156983);(133.0500838,1.04013553);(135.008219,1.517160294);(147.0446045,6.40848535);(161.023869,1.959648801);(161.0449984,1.340758412);(175.0031336,16.78740086);(175.0395191,1.214045576);(191.0344337,32.56712402);(217.0500838,0.6548650749);(233.0449984,1.607948475);(249.039913,1.569055026);(261.039913,0.7055998594);(263.0555631,0.8848254089);(293.0661278,0.7033661913);(295.0453923,1.141131531);(297.0610424,0.6078435501);(309.0974279,2.058858522);(321.0610424,1.109661834);(323.0766924,2.07455315);(335.0766924,5.670863744);(337.055957,1.262328392);(353.0872571,5.0487644) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.264116147);(43.01838972,6.007747366);(45.03403978,1.674403077);(56.99765427,0.7655035929);(59.01330434,2.691152368);(71.01330434,1.277178159);(73.0289544,1.504531094);(89.02386902,0.7480447308);(105.0551691,0.6130440526);(119.0344337,0.5936797172);(119.0496898,3.486023523);(121.0289544,0.5172240227);(131.0344337,0.920633692);(133.0289544,0.6225587598);(135.008219,2.310082999);(147.008219,0.9023971632);(147.0446045,16.82744702);(149.023869,4.93662385);(151.0395191,0.6041943303);(161.023869,2.454116194);(163.0395191,1.555863515);(169.0864693,0.5346930144);(173.023869,1.708288593);(175.0031336,23.64192262);(175.0395191,0.8030349708);(177.0187836,0.6067447548);(191.0344337,16.8907238);(219.0293483,0.5453082002);(231.0293483,0.5262475226);(261.039913,0.5890471332);(297.0610424,0.8774240135) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available